N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide

C16H19F3N4O2S — CID 118026983

IUPACN-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1C
InChIInChI=1S/C16H19F3N4O2S/c1-3-22(15(24)6-8-26-11-16(17,18)19)14-10-23(20-12(14)2)13-5-4-7-21(25)9-13/h4-5,7,9-10H,3,6,8,11H2,1-2H3
InChIKeyTWDZDMPXBQLHNE-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.85
Rot. Bonds7

About N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide

N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide (PubChem CID 118026983) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide
PubChem CID118026983
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC NameN-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1C
InChIInChI=1S/C16H19F3N4O2S/c1-3-22(15(24)6-8-26-11-16(17,18)19)14-10-23(20-12(14)2)13-5-4-7-21(25)9-13/h4-5,7,9-10H,3,6,8,11H2,1-2H3
InChIKeyTWDZDMPXBQLHNE-UHFFFAOYSA-N
XLogP2.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
CID 141451030
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118026997
N-ethyl-2-methyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118022468
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118024161
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 118026968
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118028021
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118027008
3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
CID 118028253
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 118026976
N-ethyl-4,4,4-trifluoro-3-hydroxy-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(trifluoromethyl)butanamide
CID 86664687
N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide
CID 130439422

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The IUPAC name of N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide (CID 118026983) is N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide.
What is the SMILES notation for N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The canonical SMILES for N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide is CCN(C(=O)CCSCC(F)(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1C.
What is the InChIKey of N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The InChIKey is TWDZDMPXBQLHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-3-22(15(24)6-8-26-11-16(17,18)19)14-10-23(20-12(14)2)13-5-4-7-21(25)9-13/h4-5,7,9-10H,3,6,8,11H2,1-2H3.
What are the key properties of N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide has a molecular weight of 388.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide is sourced from PubChem (CID 118026983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).